4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine

C27H28F2N6O2 — CID 146469214

IUPAC4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
SMILESCOc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C27H28F2N6O2/c1-14-7-15(9-16(28)8-14)18-12-32-26(30)23(25(18)35-5-3-19-22(13-35)37-6-4-31-19)27-33-20-10-17(29)11-21(36-2)24(20)34-27/h7-12,19,22,31H,3-6,13H2,1-2H3,(H2,30,32)(H,33,34)/t19-,22-/m0/s1
InChIKeyOPWRKXSZNOPLFM-UGKGYDQZSA-N
MW506.56 g/mol
LogP4.04
Rot. Bonds4

About 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine

4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine (PubChem CID 146469214) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
PubChem CID146469214
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
SMILESCOc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C27H28F2N6O2/c1-14-7-15(9-16(28)8-14)18-12-32-26(30)23(25(18)35-5-3-19-22(13-35)37-6-4-31-19)27-33-20-10-17(29)11-21(36-2)24(20)34-27/h7-12,19,22,31H,3-6,13H2,1-2H3,(H2,30,32)(H,33,34)/t19-,22-/m0/s1
InChIKeyOPWRKXSZNOPLFM-UGKGYDQZSA-N
XLogP4.04
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
The IUPAC name of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine (CID 146469214) is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine.
What is the SMILES notation for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
The canonical SMILES for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine is COc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12.
What is the InChIKey of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
The InChIKey is OPWRKXSZNOPLFM-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-14-7-15(9-16(28)8-14)18-12-32-26(30)23(25(18)35-5-3-19-22(13-35)37-6-4-31-19)27-33-20-10-17(29)11-21(36-2)24(20)34-27/h7-12,19,22,31H,3-6,13H2,1-2H3,(H2,30,32)(H,33,34)/t19-,22-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine has a molecular weight of 506.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine is sourced from PubChem (CID 146469214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).